[2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate

C39H40Cl2N4O8S — CID 123741704

IUPAC[2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate
SMILESO=C(COc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccccc2)CC1)OC(=O)COc1ccc(Cl)cc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C39H40Cl2N4O8S/c40-31-11-13-35(33(24-31)42-15-17-44(18-16-42)37(46)23-29-7-3-1-4-8-29)51-26-38(47)53-39(48)27-52-36-14-12-32(41)25-34(36)43-19-21-45(22-20-43)54(49,50)28-30-9-5-2-6-10-30/h1-14,24-25H,15-23,26-28H2
InChIKeyVQRRJZZGSNZERZ-UHFFFAOYSA-N
MW795.74 g/mol
LogP5.06
Rot. Bonds13

About [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate

[2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate (PubChem CID 123741704) has the molecular formula C39H40Cl2N4O8S and a molecular weight of 795.74 g/mol. Its IUPAC name is [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate
PubChem CID123741704
Molecular FormulaC39H40Cl2N4O8S
Molecular Weight795.74 g/mol
Exact Mass794.19
IUPAC Name[2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate
SMILESO=C(COc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccccc2)CC1)OC(=O)COc1ccc(Cl)cc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C39H40Cl2N4O8S/c40-31-11-13-35(33(24-31)42-15-17-44(18-16-42)37(46)23-29-7-3-1-4-8-29)51-26-38(47)53-39(48)27-52-36-14-12-32(41)25-34(36)43-19-21-45(22-20-43)54(49,50)28-30-9-5-2-6-10-30/h1-14,24-25H,15-23,26-28H2
InChIKeyVQRRJZZGSNZERZ-UHFFFAOYSA-N
XLogP5.06
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.74
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
CID 91420955
1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
CID 7211832
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 92641361
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
2-(4-chlorophenyl)-1-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 113077817
1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56581958

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate?
The IUPAC name of [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate (CID 123741704) is [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate.
What is the SMILES notation for [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate?
The canonical SMILES for [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate is O=C(COc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccccc2)CC1)OC(=O)COc1ccc(Cl)cc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate?
The InChIKey is VQRRJZZGSNZERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N4O8S/c40-31-11-13-35(33(24-31)42-15-17-44(18-16-42)37(46)23-29-7-3-1-4-8-29)51-26-38(47)53-39(48)27-52-36-14-12-32(41)25-34(36)43-19-21-45(22-20-43)54(49,50)28-30-9-5-2-6-10-30/h1-14,24-25H,15-23,26-28H2.
What are the key properties of [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate?
[2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate has a molecular weight of 795.74 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 123741704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).